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194_6_94261297 Dupes Run TOTOPOL

Structure Data

Name

194_6_94261297

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.86

FD (T/1000 Å³)

25.191

UC volume (Å³)

5716.338

avg. TD₁₀

855

Lattice Parameters

20.784

15.280

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 51 76 106 139 178 225 278 335 396 462 533
VS T1	4.4.5.6.6.20_{27}
CS T2	1 4 11 20 33 51 75 102 139 181 224 276 336 398 464 539
VS T2	4.6_{2}.5.6.6.6
CS T3	1 4 11 22 35 53 79 112 149 189 234 287 352 422 483 547
VS T3	4.5.6.6.6_{2}.8
CS T4	1 4 10 20 35 56 81 108 144 190 239 290 346 411 489 572
VS T4	4.5.4.6.6.8
CS T5	1 4 10 20 33 52 76 104 137 179 228 278 334 391 461 544
VS T5	4.4.5.6.6.6_{2}
CS T6	1 4 10 20 34 52 73 99 133 174 219 267 322 386 457 531
VS T6	4.6.4.6_{2}.6.6

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_94261297_bgbmin.cif
# energy = 0.864698
#FD = 25.19 T-atoms/1000 Angstroms^3

_cell_length_a           20.7840
_cell_length_b           20.7840
_cell_length_c           15.2802
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40790 0.45729 0.08959
O O_11_1 0.41649 0.41649 0.00000
O O_11_2 0.48883 0.51117 0.13439
O O_12_1 0.34284 0.40580 0.15714
O O_13_1 0.37275 0.50554 0.07141
Si Si2 0.25014 0.36425 0.15812
O O_22_1 0.22663 0.32294 0.25000
O O_22_2 0.20618 0.41236 0.14933
O O_24_1 0.30160 0.21879 -0.08478
Si Si3 0.33445 0.52429 0.00100
O O_33_1 0.39523 0.60477 -0.03952
O O_33_2 0.26439 0.52878 0.03881
O O_35_1 0.45967 0.31024 0.07505
Si Si4 0.26845 0.23747 0.00000
O O_45_1 0.34378 0.23218 0.00972
O O_45_2 0.27966 0.30770 -0.07508
O O_46_1 0.20579 0.17037 -0.06866
Si Si5 0.37035 0.25463 0.09285
O O_55_1 0.34954 0.17477 0.14053
Si Si6 0.14322 0.14626 0.15097
O O_66_1 0.17401 0.18050 0.25000
O O_66_2 0.05323 0.10646 0.15382
O O_66_3 0.16499 0.08249 0.13101

_iza_sc_Energy_eV_TO2 = 0.864698

_iza_sc_FrameworkDensity = 25.191003

_iza_sc_avgTD10 = 853.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 56 81 108 144 190 239 290 346 411 489 572 
1 4 11 22 35 53 79 112 149 189 234 287 352 422 483 547 
1 4 10 19 32 51 76 106 139 178 225 278 335 396 462 533 
1 4 11 20 33 51 75 102 139 181 224 276 336 398 464 539 
1 4 10 20 33 52 76 104 137 179 228 278 334 391 461 544 
1 4 10 20 34 52 73 99 133 174 219 267 322 386 457 531

loop_
_iza_sc_VertexSymbols
4.5.4.6.6.8
4.5.6.6.6_{2}.8
4.4.5.6.6.20_{27}
4.6_{2}.5.6.6.6
4.4.5.6.6.6_{2}
4.6.4.6_{2}.6.6

#MMJT_TO_anneal_parms 60 20.783997819 15.280171392 0.407895402 0.457290120 0.089591923 0.250140868 0.364246220 0.158117089 0.334446589 0.524292120 0.001000500 0.268446891 0.237469481 0.000000978 0.370351101 0.254633020 0.092853740 0.143223331 0.146261933 0.150974000 0.416492166 0.511170702 0.134385979 0.342839926 0.405797664 0.157142455 0.372752619 0.505536563 0.071409898 0.226625723 0.322937485 0.412359920 0.149330462 0.301604846 0.218786897 -0.084780030 0.604768844 -0.039518489 0.528781062 0.038807610 0.459670958 0.310244132 0.075046086 0.343782508 0.232175133 0.009718833 0.279659756 0.307701527 -0.075083287 0.205786879 0.170366511 -0.068657515 0.174770887 0.140526644 0.174007708 0.180504952 0.106456185 0.153815295 0.082494047 0.131013819 0.864697724
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 34 2
# 2 35 2
# 2 7 4
# 3 0 4
# 3 7 4
# 3 7 5
# 4 37 4
# 5 26 5
# 5 35 5
# 5 37 5